MXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.46Å | Aromatic |
| C1 | C8 | sing | 1.41Å | 1.46Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.46Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.45Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.53Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.51Å | |
| C6 | N1 | sing | 1.36Å | 1.50Å | Aromatic |
| C6 | N3 | sing | 1.38Å | 1.39Å | |
| C7 | C8 | doub | 1.34Å | 1.44Å | Aromatic |
| C7 | N1 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | O1 | doub | 1.21Å | 1.43Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | C13 | sing | 1.53Å | 1.59Å | |
| C11 | N3 | sing | 1.47Å | 1.48Å | |
| C12 | O3 | doub | 1.21Å | 1.23Å | |
| C12 | O4 | sing | 1.34Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C13 | C15 | sing | 1.53Å | 1.57Å | |
| C13 | S1 | sing | 1.81Å | 1.82Å | |
| C15 | O7 | sing | 1.45Å | 1.41Å | |
| C16 | N4 | sing | 1.35Å | 1.40Å | |
| C16 | O7 | sing | 1.35Å | 1.37Å | |
| C16 | O8 | doub | 1.22Å | 1.22Å | |
| N4 | C17 | sing | 1.46Å | 1.39Å | |
| O5 | S1 | doub | 1.42Å | 1.49Å | |
| O6 | S1 | sing | 1.52Å | 1.67Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | N5 | sing | 1.47Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| N5 | HN5 | sing | 1.01Å | 1.00Å | |
| N5 | HN5A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 121.3° | 119.9° |
| C1 | C2 | C3 | 117.6° | 119.4° |
| C2 | C1 | H1 | 119.4° | 120.1° |
| C1 | C2 | H2 | 121.2° | 120.3° |
| C1 | C8 | C7 | 119.6° | 120.6° |
| C8 | C1 | H1 | 119.3° | 120.0° |
| C1 | C8 | H8 | 120.2° | 119.7° |
| C2 | C3 | C4 | 131.4° | 131.7° |
| C2 | C3 | N1 | 118.0° | 119.6° |
| C3 | C2 | H2 | 121.2° | 120.3° |
| C4 | C3 | N1 | 110.6° | 108.7° |
| C3 | C4 | C5 | 107.7° | 107.3° |
| C3 | C4 | H4 | 126.1° | 126.4° |
| C3 | N1 | C6 | 108.4° | 108.9° |
| C3 | N1 | C7 | 126.9° | 119.8° |
| C4 | C5 | C6 | 111.1° | 107.0° |
| C4 | C5 | C10 | 123.6° | 126.5° |
| C5 | C4 | H4 | 126.2° | 126.3° |
| C6 | C5 | C10 | 125.2° | 126.5° |
| C5 | C6 | N1 | 102.1° | 108.2° |
| C5 | C6 | N3 | 126.3° | 125.9° |
| C5 | C10 | O1 | 108.7° | 120.1° |
| C5 | C10 | H10 | 125.7° | 119.9° |
| N1 | C6 | N3 | 131.5° | 125.9° |
| C6 | N1 | C7 | 124.8° | 131.3° |
| C6 | N3 | C11 | 135.8° | 111.0° |
| C6 | N3 | HN3 | 102.5° | 111.0° |
| C8 | C7 | N1 | 116.7° | 120.7° |
| C8 | C7 | H7 | 121.7° | 119.7° |
| C7 | C8 | H8 | 120.2° | 119.7° |
| N1 | C7 | H7 | 121.7° | 119.6° |
| O1 | C10 | H10 | 125.6° | 120.0° |
| C12 | C11 | C13 | 114.7° | 109.5° |
| C12 | C11 | N3 | 107.1° | 109.5° |
| C11 | C12 | O3 | 123.8° | 120.0° |
| C11 | C12 | O4 | 120.9° | 120.0° |
| C12 | C11 | H11 | 108.4° | 109.5° |
| C13 | C11 | N3 | 109.7° | 109.5° |
| C11 | C13 | C14 | 110.0° | 109.5° |
| C11 | C13 | C15 | 107.3° | 109.5° |
| C11 | C13 | S1 | 113.5° | 109.5° |
| C13 | C11 | H11 | 107.8° | 109.5° |
| N3 | C11 | H11 | 109.1° | 109.5° |
| C11 | N3 | HN3 | 102.5° | 111.0° |
| O3 | C12 | O4 | 115.3° | 120.0° |
| C12 | O4 | HO4 | 109.5° | 116.9° |
| C14 | C13 | C15 | 113.4° | 109.4° |
| C14 | C13 | S1 | 105.3° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.4° | 109.5° |
| C15 | C13 | S1 | 107.4° | 109.5° |
| C13 | C15 | O7 | 113.9° | 109.4° |
| C13 | C15 | H15 | 108.4° | 109.4° |
| C13 | C15 | H15A | 108.4° | 109.5° |
| C13 | S1 | O5 | 107.9° | 109.5° |
| C13 | S1 | O6 | 110.0° | 103.0° |
| C15 | O7 | C16 | 119.1° | 117.0° |
| O7 | C15 | H15 | 108.3° | 109.5° |
| O7 | C15 | H15A | 108.3° | 109.5° |
| N4 | C16 | O7 | 117.5° | 120.0° |
| N4 | C16 | O8 | 121.2° | 120.0° |
| C16 | N4 | C17 | 121.1° | 120.0° |
| C16 | N4 | HN4 | 119.5° | 120.0° |
| O7 | C16 | O8 | 121.3° | 120.0° |
| N4 | C17 | C18 | 158.4° | 109.5° |
| C17 | N4 | HN4 | 119.5° | 120.0° |
| N4 | C17 | H17 | 96.2° | 109.5° |
| N4 | C17 | H17A | 96.2° | 109.5° |
| O5 | S1 | O6 | 109.8° | 102.9° |
| S1 | O6 | HO6 | 109.5° | 114.0° |
| C17 | C18 | N5 | 112.8° | 109.4° |
| C18 | C17 | H17 | 96.2° | 109.5° |
| C18 | C17 | H17A | 96.2° | 109.4° |
| C17 | C18 | H18 | 108.6° | 109.5° |
| C17 | C18 | H18A | 108.6° | 109.4° |
| N5 | C18 | H18 | 108.6° | 109.5° |
| N5 | C18 | H18A | 108.6° | 109.5° |
| C18 | N5 | HN5 | 109.5° | 111.0° |
| C18 | N5 | HN5A | 109.5° | 111.0° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| HN5 | N5 | HN5A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.9° | 179.9° |
| C1 | C2 | C3 | N1 | 0.1° | 0.1° |
| C2 | C1 | C8 | C7 | 0.1° | 0.1° |
| C2 | C1 | C8 | H8 | 180.0° | 180.0° |
| C8 | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C8 | C7 | H8 | 180.0° | 180.0° |
| C1 | C8 | C7 | N1 | 0.1° | 0.1° |
| C8 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C8 | C7 | H7 | 179.9° | 179.9° |
| C2 | C3 | C4 | N1 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C2 | C3 | N1 | C6 | 179.8° | 180.0° |
| C2 | C3 | N1 | C7 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | H4 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | C10 | 180.0° | 180.0° |
| C4 | C3 | N1 | C6 | 0.0° | 0.0° |
| C4 | C3 | N1 | C7 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 0.1° | 0.1° |
| N1 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | N1 | C6 | C5 | 0.1° | 0.0° |
| C3 | N1 | C6 | C7 | 180.0° | 179.9° |
| C3 | N1 | C6 | N3 | 179.7° | 180.0° |
| C3 | N1 | C7 | C8 | 0.2° | 0.1° |
| N1 | C3 | C2 | H2 | 179.9° | 180.0° |
| N1 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | N1 | C7 | H7 | 179.8° | 180.0° |
| C4 | C5 | C6 | C10 | 179.9° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C4 | C5 | C6 | N3 | 179.7° | 180.0° |
| C4 | C5 | C10 | O1 | 97.3° | 0.0° |
| C4 | C5 | C10 | H10 | 82.7° | 180.0° |
| C5 | C6 | N1 | N3 | 179.8° | 180.0° |
| C5 | C6 | N1 | C7 | 179.9° | 179.9° |
| C6 | C5 | C10 | O1 | 82.6° | 180.0° |
| C5 | C6 | N3 | C11 | 91.7° | 171.3° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C6 | C5 | C10 | H10 | 97.4° | 0.0° |
| C5 | C6 | N3 | HN3 | 145.1° | 64.7° |
| C10 | C5 | C6 | N1 | 180.0° | 180.0° |
| C10 | C5 | C6 | N3 | 0.2° | 0.0° |
| C5 | C10 | O1 | H10 | 180.0° | 180.0° |
| C10 | C5 | C4 | H4 | 0.0° | 0.0° |
| C6 | N1 | C7 | C8 | 179.8° | 180.0° |
| N1 | C6 | N3 | C11 | 88.6° | 8.7° |
| C6 | N1 | C7 | H7 | 0.2° | 0.1° |
| N1 | C6 | N3 | HN3 | 34.7° | 115.3° |
| N3 | C6 | N1 | C7 | 0.3° | 0.1° |
| C6 | N3 | C11 | C12 | 92.0° | 84.2° |
| C6 | N3 | C11 | C13 | 142.9° | 155.8° |
| C6 | N3 | C11 | HN3 | 123.2° | 124.0° |
| C6 | N3 | C11 | H11 | 25.0° | 35.8° |
| C8 | C7 | N1 | H7 | 180.0° | 179.9° |
| C7 | C8 | C1 | H1 | 179.9° | 179.7° |
| N1 | C7 | C8 | H8 | 179.9° | 179.9° |
| C12 | C11 | C13 | N3 | 120.5° | 120.0° |
| C12 | C11 | C13 | H11 | 120.8° | 120.0° |
| C12 | C11 | N3 | H11 | 117.1° | 120.0° |
| C11 | C12 | O3 | O4 | 179.5° | 180.0° |
| C12 | C11 | C13 | C14 | 49.6° | 65.0° |
| C12 | C11 | C13 | C15 | 74.2° | 55.0° |
| C12 | C11 | C13 | S1 | 167.3° | 175.0° |
| C12 | C11 | N3 | HN3 | 31.2° | 39.8° |
| C11 | C12 | O4 | HO4 | 179.6° | 179.9° |
| C13 | C11 | N3 | H11 | 117.9° | 120.0° |
| C13 | C11 | C12 | O3 | 121.2° | 120.0° |
| C13 | C11 | C12 | O4 | 58.3° | 60.0° |
| C11 | C13 | C14 | C15 | 120.2° | 120.0° |
| C11 | C13 | C14 | S1 | 122.6° | 120.0° |
| C11 | C13 | C15 | S1 | 122.3° | 120.0° |
| C11 | C13 | C15 | O7 | 135.2° | 180.0° |
| C11 | C13 | S1 | O5 | 179.9° | 169.0° |
| C11 | C13 | S1 | O6 | 60.2° | 60.0° |
| C11 | C13 | C14 | H14 | 180.0° | 60.0° |
| C11 | C13 | C14 | H14A | 60.0° | 180.0° |
| C11 | C13 | C14 | H14B | 60.0° | 60.0° |
| C11 | C13 | C15 | H15 | 104.2° | 60.0° |
| C11 | C13 | C15 | H15A | 14.5° | 60.0° |
| C13 | C11 | N3 | HN3 | 93.9° | 80.2° |
| N3 | C11 | C12 | O3 | 0.8° | 0.0° |
| N3 | C11 | C12 | O4 | 179.7° | 180.0° |
| N3 | C11 | C13 | C14 | 70.9° | 55.0° |
| N3 | C11 | C13 | C15 | 165.2° | 175.0° |
| N3 | C11 | C13 | S1 | 46.8° | 65.0° |
| O3 | C12 | C11 | H11 | 118.3° | 120.0° |
| O3 | C12 | O4 | HO4 | 0.0° | 0.1° |
| O4 | C12 | C11 | H11 | 62.2° | 60.0° |
| C14 | C13 | C15 | S1 | 115.9° | 120.0° |
| C14 | C13 | C15 | O7 | 13.5° | 60.1° |
| C14 | C13 | S1 | O5 | 59.7° | 71.0° |
| C14 | C13 | S1 | O6 | 179.4° | 180.0° |
| C14 | C13 | C11 | H11 | 170.4° | 175.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.1° |
| C14 | C13 | C15 | H15 | 134.1° | 180.0° |
| C14 | C13 | C15 | H15A | 107.2° | 60.0° |
| C13 | C15 | O7 | H15 | 120.7° | 119.9° |
| C13 | C15 | O7 | H15A | 120.7° | 120.0° |
| C13 | C15 | O7 | C16 | 102.1° | 180.0° |
| C15 | C13 | S1 | O5 | 61.5° | 49.0° |
| C15 | C13 | S1 | O6 | 58.3° | 60.0° |
| C15 | C13 | C11 | H11 | 46.5° | 65.0° |
| C15 | C13 | C14 | H14 | 59.8° | 180.0° |
| C15 | C13 | C14 | H14A | 60.2° | 60.1° |
| C15 | C13 | C14 | H14B | 179.8° | 60.0° |
| C13 | C15 | H15 | H15A | 118.0° | 120.0° |
| S1 | C13 | C15 | O7 | 102.5° | 60.0° |
| C13 | S1 | O5 | O6 | 119.9° | 109.0° |
| S1 | C13 | C11 | H11 | 71.9° | 55.0° |
| S1 | C13 | C14 | H14 | 57.4° | 60.0° |
| S1 | C13 | C14 | H14A | 177.4° | 60.0° |
| S1 | C13 | C14 | H14B | 62.7° | 180.0° |
| S1 | C13 | C15 | H15 | 18.2° | 60.0° |
| S1 | C13 | C15 | H15A | 136.9° | 180.0° |
| C13 | S1 | O6 | HO6 | 118.6° | 180.0° |
| C15 | O7 | C16 | N4 | 39.3° | 180.0° |
| C15 | O7 | C16 | O8 | 139.5° | 0.1° |
| O7 | C15 | H15 | H15A | 117.9° | 120.1° |
| N4 | C16 | O7 | O8 | 178.8° | 179.9° |
| C16 | N4 | C17 | HN4 | 180.0° | 179.9° |
| C16 | N4 | C17 | C18 | 156.7° | 179.9° |
| C16 | N4 | C17 | H17 | 78.5° | 60.0° |
| C16 | N4 | C17 | H17A | 31.9° | 60.0° |
| O7 | C16 | N4 | C17 | 78.4° | 180.0° |
| C16 | O7 | C15 | H15 | 137.3° | 60.1° |
| C16 | O7 | C15 | H15A | 18.6° | 60.0° |
| O7 | C16 | N4 | HN4 | 101.7° | 0.1° |
| O8 | C16 | N4 | C17 | 102.9° | 0.1° |
| O8 | C16 | N4 | HN4 | 77.1° | 180.0° |
| N4 | C17 | C18 | H17 | 124.8° | 120.0° |
| N4 | C17 | C18 | H17A | 124.8° | 120.0° |
| N4 | C17 | C18 | N5 | 139.3° | 180.0° |
| N4 | C17 | H17 | H17A | 98.9° | 120.0° |
| N4 | C17 | C18 | H18 | 100.2° | 60.0° |
| N4 | C17 | C18 | H18A | 18.8° | 60.0° |
| O5 | S1 | O6 | HO6 | 0.0° | 66.2° |
| C17 | C18 | N5 | H18 | 120.5° | 120.0° |
| C17 | C18 | N5 | H18A | 120.5° | 119.9° |
| C18 | C17 | N4 | HN4 | 23.3° | 0.0° |
| C18 | C17 | H17 | H17A | 98.8° | 120.0° |
| C17 | C18 | H18 | H18A | 118.5° | 120.0° |
| C17 | C18 | N5 | HN5 | 180.0° | 180.0° |
| C17 | C18 | N5 | HN5A | 60.0° | 56.0° |
| N5 | C18 | C17 | H17 | 14.5° | 60.0° |
| N5 | C18 | C17 | H17A | 95.9° | 60.0° |
| N5 | C18 | H18 | H18A | 118.5° | 120.0° |
| C18 | N5 | HN5 | HN5A | 120.0° | 124.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.4° |
| H1 | C1 | C8 | H8 | 0.1° | 0.4° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H11 | C11 | N3 | HN3 | 148.3° | 159.8° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| HN4 | N4 | C17 | H17 | 101.5° | 120.1° |
| HN4 | N4 | C17 | H17A | 148.1° | 119.9° |
| H17 | C17 | C18 | H18 | 135.0° | 180.0° |
| H17 | C17 | C18 | H18A | 106.0° | 60.0° |
| H17A | C17 | C18 | H18 | 24.6° | 60.0° |
| H17A | C17 | C18 | H18A | 143.6° | 180.0° |
| H18 | C18 | N5 | HN5 | 59.5° | 60.0° |
| H18 | C18 | N5 | HN5A | 179.5° | 176.1° |
| H18A | C18 | N5 | HN5 | 59.5° | 60.0° |
| H18A | C18 | N5 | HN5A | 60.5° | 63.9° |
